Computational Study of the Keto-Enol Tautomerism of 3-Phenyl-2,4-Pentanedione in the Gaseous Phase and Solvents Using DFT Methods

The study of tautomerics equilibria is vital importance as tautomeric compounds reactivity highly depends on the proportion each tautomer. Herein, equilibrium 3-phenyl-2,4-pentanedione was studied theoretically by b3lyp/6-31+g(d)methods. effect four solvents considered (water, methanol, carbon tetrachloride and Cyclohexane).The takes place through four-membered ring transition state. barrier heights energies reaction state with reference to Keto were found be 31.26, 31.23, 30.84, 30.82 30.61 kcal mol-1 in water, tetrachloride, Cyclohexane gas-phase, respectively. Furthermore, electronics differences between Keto-form Enol-form -16.50,-16.55, -17.27, -17.34 -17.89 same previous DFT calculations revealed that more stable one all investigations.